2-nitro-6-[(oxan-4-ylamino)methyl]benzoic acid

C13H16N2O5 — CID 103239330

IUPAC2-nitro-6-[(oxan-4-ylamino)methyl]benzoic acid
SMILESO=C(O)c1c(CNC2CCOCC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H16N2O5/c16-13(17)12-9(2-1-3-11(12)15(18)19)8-14-10-4-6-20-7-5-10/h1-3,10,14H,4-8H2,(H,16,17)
InChIKeyIXUAOYZGZGKFCF-UHFFFAOYSA-N
MW280.28 g/mol
LogP1.56
Rot. Bonds5

About 2-nitro-6-[(oxan-4-ylamino)methyl]benzoic acid

2-nitro-6-[(oxan-4-ylamino)methyl]benzoic acid (PubChem CID 103239330) has the molecular formula C13H16N2O5 and a molecular weight of 280.28 g/mol. Its IUPAC name is 2-nitro-6-[(oxan-4-ylamino)methyl]benzoic acid.

Molecular Properties

Compound Name2-nitro-6-[(oxan-4-ylamino)methyl]benzoic acid
PubChem CID103239330
Molecular FormulaC13H16N2O5
Molecular Weight280.28 g/mol
Exact Mass280.11
IUPAC Name2-nitro-6-[(oxan-4-ylamino)methyl]benzoic acid
SMILESO=C(O)c1c(CNC2CCOCC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H16N2O5/c16-13(17)12-9(2-1-3-11(12)15(18)19)8-14-10-4-6-20-7-5-10/h1-3,10,14H,4-8H2,(H,16,17)
InChIKeyIXUAOYZGZGKFCF-UHFFFAOYSA-N
XLogP1.56
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-nitro-6-[(oxan-3-ylamino)methyl]benzoic acid
CID 103251627
2-nitro-6-[(thiolan-3-ylamino)methyl]benzoic acid
CID 103269002
2-[[(3-methylcyclohexyl)amino]methyl]-6-nitrobenzoic acid
CID 103237709
2-[(cyclopropylmethylamino)methyl]-6-nitrobenzoic acid
CID 103231161
2-nitro-6-[(oxolan-2-ylmethylamino)methyl]benzoic acid
CID 103234743
2-[[(3-methyloxolan-3-yl)amino]methyl]-6-nitrobenzoic acid
CID 103265144
2-[[(2-cyclopropyl-2-hydroxyethyl)amino]methyl]-6-nitrobenzoic acid
CID 103251541
N-[(4-bromo-2-nitrophenyl)methyl]oxan-4-amine
CID 114381098
2-[[[1-(hydroxymethyl)cyclobutyl]amino]methyl]-6-nitrobenzoic acid
CID 103268098
2-[[[1-(hydroxymethyl)cyclopentyl]amino]methyl]-6-nitrobenzoic acid
CID 103249236
2-[[(1-methylcyclopentyl)amino]methyl]-6-nitrobenzoic acid
CID 103243399
2-[(2-nitrophenyl)methylamino]-N-(oxan-4-yl)acetamide
CID 63099902

Frequently Asked Questions

What is the IUPAC name of 2-nitro-6-[(oxan-4-ylamino)methyl]benzoic acid?
The IUPAC name of 2-nitro-6-[(oxan-4-ylamino)methyl]benzoic acid (CID 103239330) is 2-nitro-6-[(oxan-4-ylamino)methyl]benzoic acid.
What is the SMILES notation for 2-nitro-6-[(oxan-4-ylamino)methyl]benzoic acid?
The canonical SMILES for 2-nitro-6-[(oxan-4-ylamino)methyl]benzoic acid is O=C(O)c1c(CNC2CCOCC2)cccc1[N+](=O)[O-].
What is the InChIKey of 2-nitro-6-[(oxan-4-ylamino)methyl]benzoic acid?
The InChIKey is IXUAOYZGZGKFCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5/c16-13(17)12-9(2-1-3-11(12)15(18)19)8-14-10-4-6-20-7-5-10/h1-3,10,14H,4-8H2,(H,16,17).
What are the key properties of 2-nitro-6-[(oxan-4-ylamino)methyl]benzoic acid?
2-nitro-6-[(oxan-4-ylamino)methyl]benzoic acid has a molecular weight of 280.28 g/mol, XLogP of 1.56, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-6-[(oxan-4-ylamino)methyl]benzoic acid is sourced from PubChem (CID 103239330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).